1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea

C27H21F8N3O2 — CID 59459019

About 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea

1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (PubChem CID 59459019) has the molecular formula C27H21F8N3O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• PubChem CID: 59459019
• Molecular Formula: C27H21F8N3O2
• Molecular Weight: 571.47 g/mol
• Exact Mass: 571.15
• IUPAC Name: 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea
• SMILES: CC(NC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)C#N
• InChI: InChI=1S/C27H21F8N3O2/c1-16(26(32,33)15-36)37-24(39)38-25(14-17-5-3-2-4-6-17,18-7-9-20(28)10-8-18)19-11-21(29)13-22(12-19)40-27(34,35)23(30)31/h2-13,16,23H,14H2,1H3,(H2,37,38,39)/t16?,25-/m1/s1
• InChIKey: IJWAWQGVIQNTNT-ZRSRXRGLSA-N
• XLogP: 6.53
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea (CID 59459019) is 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea.

What is the SMILES notation for 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

The canonical SMILES for 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is CC(NC(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(F)(F)C#N.

What is the InChIKey of 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

The InChIKey is IJWAWQGVIQNTNT-ZRSRXRGLSA-N. The full InChI is InChI=1S/C27H21F8N3O2/c1-16(26(32,33)15-36)37-24(39)38-25(14-17-5-3-2-4-6-17,18-7-9-20(28)10-8-18)19-11-21(29)13-22(12-19)40-27(34,35)23(30)31/h2-13,16,23H,14H2,1H3,(H2,37,38,39)/t16?,25-/m1/s1.

What are the key properties of 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea?

1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea has a molecular weight of 571.47 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyano-1,1-difluoropropan-2-yl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 59459019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).